THE MULTIREFERENCE HILBERT-SPACE COUPLED-CLUSTER STUDY OF THE LI2 MOLECULE - APPLICATION IN A COMPLETE MODEL SPACE

被引：69

作者：

BALKOVA, A

KUCHARSKI, SA

BARTLETT, RJ

机构：

[1] SILESIAN UNIV, DEPT CHEM, PL-40006 KATOWICE, POLAND

[2] SLOVAK UNIV TECHNOL BRATISLAVA, FAC CHEM TECHNOL, DEPT ORGAN CHEM, CS-81237 BRATISLAVA, CZECHOSLOVAKIA

来源：

CHEMICAL PHYSICS LETTERS | 1991年 / 182卷 / 05期

关键词：

D O I：

10.1016/0009-2614(91)90116-Q

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The ground and three low-lying excited states of the Li2 molecule are studied by our new multi-reference fully quadratic Hilbert space coupled-cluster method, using a complete model space of four reference functions. DZ and DZP results are reported and compared with full-Cl. The deviations are usually within the range of a few tenths of microhenry. Questions of convergence, including the modification of the one-electron potential and its critical influence on the computational performance of the present method are discussed.

引用

页码：511 / 518

页数：8

共 74 条

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